Basic information
- CAS
6803-36-7- Standard SMILES
N#CSCc1ccc(Cl)cc1[N+](=O)[O-]- InChIKey
YEEKANGTDBHSKW-UHFFFAOYSA-N- Molecular formula
- C8H5ClN2O2S
- Average molar mass
- 228.66 g/mol
- Monoisotopic mass
- 227.9760263
Names & identifiers
- Preferred name
- Thiocyanic acid, 4-chloro-2-nitrobenzyl ester
- IUPAC
- (4-chloro-2-nitrophenyl)methyl thiocyanate
Names & synonyms
2-Nitro-4-chlorobenzylthiocyanateThiocyanic acid, 4-chloro-2-nitrobenzyl ester6803-36-7Thiocyanic acid, (4-chloro-2-nitrophenyl)methyl esterDTXSID70218216RefChem:385130DTXCID90140707(4-chloro-2-nitrophenyl)methyl thiocyanate
Database identifiers
- CAS
6803-36-7- PubChem CID
- 201773
- DTXSID
DTXSID70218216- Nikkaji
- J48.838K
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 94.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 260
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…